[3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate

C12H11NO4 — CID 761230

IUPAC[3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C12H11NO4/c1-8(14)17-10-4-2-3-9(7-10)13-11(15)5-6-12(13)16/h2-4,7H,5-6H2,1H3
InChIKeyNJUGOHXWYXHCKU-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.27
Rot. Bonds2

About [3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate

[3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate (PubChem CID 761230) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is [3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate
PubChem CID761230
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name[3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C12H11NO4/c1-8(14)17-10-4-2-3-9(7-10)13-11(15)5-6-12(13)16/h2-4,7H,5-6H2,1H3
InChIKeyNJUGOHXWYXHCKU-UHFFFAOYSA-N
XLogP1.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate
CID 7030872
[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 98093031
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] acetate
CID 11881589
1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane
CID 145439444
[3-(2,5-dioxopyrrolidin-1-yl)phenyl] 2-(2-methylphenoxy)acetate
CID 23937192
[3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] acetate
CID 98072295
[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] acetate
CID 2888659
[3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate
CID 1367697
[3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 703427
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 98099244
(3-pyrazol-1-ylphenyl) acetate
CID 67940109
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate
CID 23936949

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate?
The IUPAC name of [3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate (CID 761230) is [3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate.
What is the SMILES notation for [3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate?
The canonical SMILES for [3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate is CC(=O)Oc1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of [3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate?
The InChIKey is NJUGOHXWYXHCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-8(14)17-10-4-2-3-9(7-10)13-11(15)5-6-12(13)16/h2-4,7H,5-6H2,1H3.
What are the key properties of [3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate?
[3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate has a molecular weight of 233.22 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate is sourced from PubChem (CID 761230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).